1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C19H29N5 — CID 111694424

IUPAC1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCC(CC)(CN/C(=N/C)NCc1ccnn1C)c1ccccc1
InChIInChI=1S/C19H29N5/c1-5-19(6-2,16-10-8-7-9-11-16)15-22-18(20-3)21-14-17-12-13-23-24(17)4/h7-13H,5-6,14-15H2,1-4H3,(H2,20,21,22)
InChIKeyQUNQJMBFSAPTEQ-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.84
Rot. Bonds7

About 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111694424) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111694424
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESCCC(CC)(CN/C(=N/C)NCc1ccnn1C)c1ccccc1
InChIInChI=1S/C19H29N5/c1-5-19(6-2,16-10-8-7-9-11-16)15-22-18(20-3)21-14-17-12-13-23-24(17)4/h7-13H,5-6,14-15H2,1-4H3,(H2,20,21,22)
InChIKeyQUNQJMBFSAPTEQ-UHFFFAOYSA-N
XLogP2.84
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-2-ethylbutyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954666
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[2-(4-bromophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954935
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
CID 111694255
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956474
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111956077
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110949158
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109409252

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111694424) is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is CCC(CC)(CN/C(=N/C)NCc1ccnn1C)c1ccccc1.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is QUNQJMBFSAPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-5-19(6-2,16-10-8-7-9-11-16)15-22-18(20-3)21-14-17-12-13-23-24(17)4/h7-13H,5-6,14-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).